Karnamicin C5
| Internal ID | acf1e4ef-8a28-4dc0-af02-09692c375ef5 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Pyridinecarboxylic acids and derivatives > Pyridinecarboxamides |
| IUPAC Name | 3-hydroxy-6-[2-(1-hydroxypentyl)-1,3-thiazol-4-yl]-4,5-dimethoxypyridine-2-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H21N3O5S/c1-4-5-6-9(20)16-18-8(7-25-16)10-13(23-2)14(24-3)12(21)11(19-10)15(17)22/h7,9,20-21H,4-6H2,1-3H3,(H2,17,22) |
| InChI Key | LOKJKKSGZWKPAO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H21N3O5S |
| Molecular Weight | 367.40 g/mol |
| Exact Mass | 367.12019195 g/mol |
| Topological Polar Surface Area (TPSA) | 156.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.25 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| Karnamicin C5 |
| (+)-3-Hydroxy-6-[2-(1-hydroxypentyl)-4-thiazolyl]-4,5-dimethoxy-2-pyridinecarboxamide |
| 3-hydroxy-6-[2-(1-hydroxypentyl)-1,3-thiazol-4-yl]-4,5-dimethoxypyridine-2-carboxamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8103 | 81.03% |
| Caco-2 | - | 0.6504 | 65.04% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6276 | 62.76% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9071 | 90.71% |
| OATP1B3 inhibitior | + | 0.9297 | 92.97% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8883 | 88.83% |
| BSEP inhibitior | - | 0.6787 | 67.87% |
| P-glycoprotein inhibitior | - | 0.8157 | 81.57% |
| P-glycoprotein substrate | - | 0.5736 | 57.36% |
| CYP3A4 substrate | + | 0.5553 | 55.53% |
| CYP2C9 substrate | - | 0.6120 | 61.20% |
| CYP2D6 substrate | - | 0.8506 | 85.06% |
| CYP3A4 inhibition | - | 0.6424 | 64.24% |
| CYP2C9 inhibition | - | 0.7673 | 76.73% |
| CYP2C19 inhibition | - | 0.6463 | 64.63% |
| CYP2D6 inhibition | - | 0.8932 | 89.32% |
| CYP1A2 inhibition | - | 0.5720 | 57.20% |
| CYP2C8 inhibition | + | 0.5302 | 53.02% |
| CYP inhibitory promiscuity | - | 0.5494 | 54.94% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6212 | 62.12% |
| Eye corrosion | - | 0.9862 | 98.62% |
| Eye irritation | - | 0.9076 | 90.76% |
| Skin irritation | - | 0.7796 | 77.96% |
| Skin corrosion | - | 0.9225 | 92.25% |
| Ames mutagenesis | - | 0.6554 | 65.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6143 | 61.43% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5194 | 51.94% |
| skin sensitisation | - | 0.8448 | 84.48% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.9290 | 92.90% |
| Acute Oral Toxicity (c) | III | 0.5897 | 58.97% |
| Estrogen receptor binding | + | 0.5952 | 59.52% |
| Androgen receptor binding | - | 0.5054 | 50.54% |
| Thyroid receptor binding | + | 0.6602 | 66.02% |
| Glucocorticoid receptor binding | + | 0.8120 | 81.20% |
| Aromatase binding | + | 0.7069 | 70.69% |
| PPAR gamma | + | 0.6408 | 64.08% |
| Honey bee toxicity | - | 0.9410 | 94.10% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.5600 | 56.00% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.73% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.64% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.25% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.12% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.55% | 93.56% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 90.23% | 93.31% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.47% | 96.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 87.88% | 91.81% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.18% | 97.29% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 85.10% | 95.00% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 83.84% | 87.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.53% | 99.23% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 83.49% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.15% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.92% | 86.33% |
| CHEMBL290 | Q13370 | Phosphodiesterase 3B | 82.62% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.80% | 94.45% |
| CHEMBL3891 | P07384 | Calpain 1 | 80.20% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 14837688 |
| LOTUS | LTS0028352 |
| wikiData | Q75059532 |